1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea

C28H35F2N5O3 — CID 71041504

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(CC(C)(C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H35F2N5O3/c1-18-24(15-28(2,3)37)33-35(20-8-6-5-7-9-20)26(18)32-27(36)31-25-17-34(12-13-38-4)16-21(25)19-10-11-22(29)23(30)14-19/h5-11,14,21,25,37H,12-13,15-17H2,1-4H3,(H2,31,32,36)/t21-,25+/m0/s1
InChIKeyFTZKJDQEPJKEIC-SQJMNOBHSA-N
MW527.62 g/mol
LogP4.01
Rot. Bonds9

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71041504) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71041504
Molecular FormulaC28H35F2N5O3
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(CC(C)(C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H35F2N5O3/c1-18-24(15-28(2,3)37)33-35(20-8-6-5-7-9-20)26(18)32-27(36)31-25-17-34(12-13-38-4)16-21(25)19-10-11-22(29)23(30)14-19/h5-11,14,21,25,37H,12-13,15-17H2,1-4H3,(H2,31,32,36)/t21-,25+/m0/s1
InChIKeyFTZKJDQEPJKEIC-SQJMNOBHSA-N
XLogP4.01
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71041504) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(CC(C)(C)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is FTZKJDQEPJKEIC-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H35F2N5O3/c1-18-24(15-28(2,3)37)33-35(20-8-6-5-7-9-20)26(18)32-27(36)31-25-17-34(12-13-38-4)16-21(25)19-10-11-22(29)23(30)14-19/h5-11,14,21,25,37H,12-13,15-17H2,1-4H3,(H2,31,32,36)/t21-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 527.62 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(2-hydroxy-2-methylpropyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71041504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).